[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate

C25H30N2O5 — CID 15975856

IUPAC[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate
SMILESC/C=C1/CN2C3CC45c6ccccc6N(C)[C@]4(O)[C@@H]2C[C@@H]1[C@@]3(COC(C)=O)[C@@H]5OC(C)=O
InChIInChI=1S/C25H30N2O5/c1-5-16-12-27-20-10-18(16)23(13-31-14(2)28)21(27)11-24(22(23)32-15(3)29)17-8-6-7-9-19(17)26(4)25(20,24)30/h5-9,18,20-22,30H,10-13H2,1-4H3/b16-5-/t18-,20-,21?,22-,23+,24?,25-/m0/s1
InChIKeyDYXYGSRETPOTJA-HWRZLEGWSA-N
MW438.52 g/mol
LogP1.98
Rot. Bonds3

About [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate

[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate (PubChem CID 15975856) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate.

Molecular Properties

Compound Name[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate
PubChem CID15975856
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate
SMILESC/C=C1/CN2C3CC45c6ccccc6N(C)[C@]4(O)[C@@H]2C[C@@H]1[C@@]3(COC(C)=O)[C@@H]5OC(C)=O
InChIInChI=1S/C25H30N2O5/c1-5-16-12-27-20-10-18(16)23(13-31-14(2)28)21(27)11-24(22(23)32-15(3)29)17-8-6-7-9-19(17)26(4)25(20,24)30/h5-9,18,20-22,30H,10-13H2,1-4H3/b16-5-/t18-,20-,21?,22-,23+,24?,25-/m0/s1
InChIKeyDYXYGSRETPOTJA-HWRZLEGWSA-N
XLogP1.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate with MolForge

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Related Compounds

methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 125115529
methyl (1R,9S,11S,14E,15S,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162848155
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 163186991
methyl 18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 541345
methyl (13Z)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 5364058
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 5374213
methyl 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 101451561
(9S,10S,12S,13E,17S,18R)-13-ethylidene-17-(hydroxymethyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 11738843
methyl (1R,9S,10S,12S,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 162963080
methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate?
The IUPAC name of [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate (CID 15975856) is [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate.
What is the SMILES notation for [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate?
The canonical SMILES for [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate is C/C=C1/CN2C3CC45c6ccccc6N(C)[C@]4(O)[C@@H]2C[C@@H]1[C@@]3(COC(C)=O)[C@@H]5OC(C)=O.
What is the InChIKey of [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate?
The InChIKey is DYXYGSRETPOTJA-HWRZLEGWSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-16-12-27-20-10-18(16)23(13-31-14(2)28)21(27)11-24(22(23)32-15(3)29)17-8-6-7-9-19(17)26(4)25(20,24)30/h5-9,18,20-22,30H,10-13H2,1-4H3/b16-5-/t18-,20-,21?,22-,23+,24?,25-/m0/s1.
What are the key properties of [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate?
[(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate has a molecular weight of 438.52 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S,12S,13E,17R,18S)-18-acetyloxy-13-ethylidene-9-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-17-yl]methyl acetate is sourced from PubChem (CID 15975856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).